7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide

C26H33NO4S — CID 66764244

IUPAC7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide
SMILESCC1(C)C(=O)C(CC=CCCCC(N)=O)[C@@H](C=CC(O)Cc2cc3ccccc3s2)C1O
InChIInChI=1S/C26H33NO4S/c1-26(2)24(30)20(10-5-3-4-6-12-23(27)29)21(25(26)31)14-13-18(28)16-19-15-17-9-7-8-11-22(17)32-19/h3,5,7-9,11,13-15,18,20-21,25,28,31H,4,6,10,12,16H2,1-2H3,(H2,27,29)/t18?,20?,21-,25?/m1/s1
InChIKeyCSTSKQGOLRXWSB-NWJSLLFKSA-N
MW455.62 g/mol
LogP4.16
Rot. Bonds10

About 7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide

7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide (PubChem CID 66764244) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is 7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide.

Molecular Properties

Compound Name7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide
PubChem CID66764244
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide
SMILESCC1(C)C(=O)C(CC=CCCCC(N)=O)[C@@H](C=CC(O)Cc2cc3ccccc3s2)C1O
InChIInChI=1S/C26H33NO4S/c1-26(2)24(30)20(10-5-3-4-6-12-23(27)29)21(25(26)31)14-13-18(28)16-19-15-17-9-7-8-11-22(17)32-19/h3,5,7-9,11,13-15,18,20-21,25,28,31H,4,6,10,12,16H2,1-2H3,(H2,27,29)/t18?,20?,21-,25?/m1/s1
InChIKeyCSTSKQGOLRXWSB-NWJSLLFKSA-N
XLogP4.16
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,4S,5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid
CID 67311693
amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
CID 58252437
(Z)-7-[(1R,3R)-2-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 70806259
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 11959403
propan-2-yl 7-[(1R,4S,5R)-5-[(3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67018014
propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 46928378
formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 59738207
(Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal
CID 88563497
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 58351123
propan-2-yl (Z)-8-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]oct-6-enoate
CID 71737139
methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 123795448
(Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 71011303

Frequently Asked Questions

What is the IUPAC name of 7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide?
The IUPAC name of 7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide (CID 66764244) is 7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide.
What is the SMILES notation for 7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide?
The canonical SMILES for 7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide is CC1(C)C(=O)C(CC=CCCCC(N)=O)[C@@H](C=CC(O)Cc2cc3ccccc3s2)C1O.
What is the InChIKey of 7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide?
The InChIKey is CSTSKQGOLRXWSB-NWJSLLFKSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-26(2)24(30)20(10-5-3-4-6-12-23(27)29)21(25(26)31)14-13-18(28)16-19-15-17-9-7-8-11-22(17)32-19/h3,5,7-9,11,13-15,18,20-21,25,28,31H,4,6,10,12,16H2,1-2H3,(H2,27,29)/t18?,20?,21-,25?/m1/s1.
What are the key properties of 7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide?
7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide has a molecular weight of 455.62 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide is sourced from PubChem (CID 66764244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).